ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid (CFc000136144)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:30 UTC

Chemfont ID

CFc000136144

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₁₆H₂₀N₄O₁₁

Average Molecular Weight

444.353

Monoisotopic Molecular Weight

444.11285748

IUPAC Name

3,4,5-trihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[4-hydroxy-5-(hydroxymethyl)-2-(6-hydroxypurin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(C(OC2OC(C(O)C(O)C2O)C(O)=O)C1O)N1C=NC2=C1N=CN=C2O

InChI Identifier

InChI=1S/C16H20N4O11/c21-1-4-6(22)10(30-16-9(25)7(23)8(24)11(31-16)15(27)28)14(29-4)20-3-19-5-12(20)17-2-18-13(5)26/h2-4,6-11,14,16,21-25H,1H2,(H,27,28)(H,17,18,26)

InChI Key

ZRPSHQPWHFYVSX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
N-glycosyl compound
O-glycosyl compound
Hypoxanthine
Imidazopyrimidine
Purine
Beta-hydroxy acid
Hydroxypyrimidine
Pyrimidine
Pyran
N-substituted imidazole
Monosaccharide
Hydroxy acid
Oxane
Azole
Heteroaromatic compound
Imidazole
Tetrahydrofuran
Secondary alcohol
Acetal
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic nitrogen compound
Primary alcohol
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	22.1 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-3	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	-0.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.76 m³·mol⁻¹	ChemAxon
Polarizability	39.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0155736

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5-trihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid (CFc000136144)

MOL for CFc000136144 (3,4,5-trihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000136144 (3,4,5-trihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000136144 (3,4,5-trihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000136144 (3,4,5-trihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000136144 (3,4,5-trihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000136144 (3,4,5-trihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000136144 (3,4,5-trihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000136144 (3,4,5-trihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000136144 (3,4,5-trihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000136144 (3,4,5-trihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)